Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C1 | 1A' |
hartrees | |
---|---|
Energy at 0K | -476.607357 |
Energy at 298.15K | -476.611163 |
HF Energy | -476.445851 |
Nuclear repulsion energy | 92.700895 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A' | 3167 | 3022 | 9.23 | |||
2 | A' | 3106 | 2964 | 21.52 | |||
3 | A' | 3042 | 2903 | 5.24 | |||
4 | A' | 1497 | 1428 | 6.00 | |||
5 | A' | 1410 | 1345 | 18.40 | |||
6 | A' | 1394 | 1331 | 49.00 | |||
7 | A' | 1167 | 1114 | 36.61 | |||
8 | A' | 1095 | 1045 | 6.44 | |||
9 | A' | 834 | 795 | 0.83 | |||
10 | A' | 398 | 380 | 1.57 | |||
11 | A" | 3097 | 2955 | 8.16 | |||
12 | A" | 1486 | 1418 | 10.76 | |||
13 | A" | 1057 | 1008 | 5.59 | |||
14 | A" | 775 | 739 | 13.34 | |||
15 | A" | 164 | 156 | 0.26 |
A | B | C |
---|---|---|
1.63960 | 0.19010 | 0.17585 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.625 | 0.000 |
C2 | -1.488 | 0.720 | 0.000 |
S3 | 0.875 | -0.747 | 0.000 |
H4 | 0.521 | 1.583 | 0.000 |
H5 | -1.951 | -0.264 | 0.000 |
H6 | -1.822 | 1.282 | 0.876 |
H7 | -1.822 | 1.282 | -0.876 |
C1 | C2 | S3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.4912 | 1.6277 | 1.0899 | 2.1444 | 2.1256 | 2.1256 | C2 | 1.4912 | 2.7815 | 2.1868 | 1.0868 | 1.0934 | 1.0934 | S3 | 1.6277 | 2.7815 | 2.3565 | 2.8677 | 3.4869 | 3.4869 | H4 | 1.0899 | 2.1868 | 2.3565 | 3.0857 | 2.5194 | 2.5194 | H5 | 2.1444 | 1.0868 | 2.8677 | 3.0857 | 1.7813 | 1.7813 | H6 | 2.1256 | 1.0934 | 3.4869 | 2.5194 | 1.7813 | 1.7529 | H7 | 2.1256 | 1.0934 | 3.4869 | 2.5194 | 1.7813 | 1.7529 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 111.609 | C1 | C2 | H6 | 109.693 | |
C1 | C2 | H7 | 109.693 | C2 | C1 | S3 | 126.148 | |
C2 | C1 | H4 | 114.935 | S3 | C1 | H4 | 118.917 | |
H5 | C2 | H6 | 109.577 | H5 | C2 | H7 | 109.577 | |
H6 | C2 | H7 | 106.561 |